Navigation

HEAS Data Platform · Materials Science Database

Tc4Ni3

Alexandria ALEX

Alex-ID: agm005485447 · Space group: I4/mmm (#139)

Basic Information

Formula
Tc4Ni3
Alex-ID
agm005485447
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
91.73
ų
Cell a
9.6588
Å
Cell b
9.6588
Å
Cell c
9.6588
Å
α angle
161.39
°
β angle
161.39
°
γ angle
26.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc4Ni3
Tc
4.00 · 57.1%
Ni
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1493
eV/atom
Formation energy
0.0746
eV/atom
Corrected total energy
-58.2933
eV
Raw total energy
-58.2933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0473
eV
DOS at Fermi level
5.4010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

Tc3Ni Ni

Computed at

2023-03-19 10:22:39.819867

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005485447).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005485447
data_agm005485447
_cell_length_a     9.65877
_cell_length_b     9.65877
_cell_length_c     9.65877
_cell_angle_alpha  161.39007
_cell_angle_beta   161.39007
_cell_angle_gamma  26.43677
_cell_volume       91.73307
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tc1 Tc 0.85495 0.85495 0.00000 1.00000
  Tc2 Tc 0.56979 0.56979 0.00000 1.00000
  Tc3 Tc 0.43021 0.43021 0.00000 1.00000
  Tc4 Tc 0.14505 0.14505 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.72056 0.72056 0.00000 1.00000
  Ni3 Ni 0.27944 0.27944 0.00000 1.00000
Get direct link